REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQALDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 Q N 2.212 122.041 119.800 0.048 0.000 2.292 2 Q HA 0.694 5.035 4.340 0.001 0.000 0.270 2 Q C -2.030 173.991 176.000 0.036 0.000 1.024 2 Q CA -0.773 55.055 55.803 0.042 0.000 0.768 2 Q CB 2.853 31.611 28.738 0.033 0.000 1.250 2 Q HN 0.493 nan 8.270 nan 0.000 0.447 3 L N 4.288 125.524 121.223 0.022 0.000 2.280 3 L HA 0.523 4.864 4.340 0.001 0.000 0.287 3 L C -1.140 175.750 176.870 0.032 0.000 1.023 3 L CA 0.026 54.868 54.840 0.004 0.000 0.819 3 L CB 1.046 43.062 42.059 -0.073 0.000 1.212 3 L HN 0.578 nan 8.230 nan 0.000 0.420 4 R N 5.205 125.736 120.500 0.051 0.000 2.474 4 R HA 0.656 4.997 4.340 0.001 0.000 0.295 4 R C -1.188 175.190 176.300 0.130 0.000 0.980 4 R CA -0.519 55.613 56.100 0.053 0.000 0.934 4 R CB 1.589 31.888 30.300 -0.001 0.000 1.101 4 R HN 0.683 nan 8.270 nan 0.000 0.469 5 F N -0.569 119.350 119.950 -0.051 0.000 2.626 5 F HA 0.855 5.383 4.527 0.001 0.000 0.311 5 F C -1.566 174.216 175.800 -0.030 0.000 1.088 5 F CA -1.128 56.848 58.000 -0.039 0.000 0.949 5 F CB 1.716 40.687 39.000 -0.048 0.000 1.322 5 F HN 0.533 nan 8.300 nan 0.000 0.461 6 A N 2.377 125.177 122.820 -0.033 0.000 2.475 6 A HA 0.784 5.105 4.320 0.001 0.000 0.301 6 A C -1.145 176.493 177.584 0.090 0.000 1.059 6 A CA -1.187 50.776 52.037 -0.124 0.000 0.710 6 A CB 1.538 20.480 19.000 -0.097 0.000 1.288 6 A HN 0.887 nan 8.150 nan 0.000 0.408 7 R N 1.170 121.703 120.500 0.055 0.000 2.308 7 R HA 0.391 4.732 4.340 0.001 0.000 0.305 7 R C 0.119 176.451 176.300 0.053 0.000 1.053 7 R CA -0.294 55.867 56.100 0.101 0.000 0.957 7 R CB 0.696 31.042 30.300 0.077 0.000 1.022 7 R HN 0.693 nan 8.270 nan 0.000 0.461 8 L N 1.115 122.383 121.223 0.074 0.000 2.567 8 L HA 0.107 4.448 4.340 0.001 0.000 0.225 8 L C 0.518 177.425 176.870 0.061 0.000 1.119 8 L CA 0.181 55.059 54.840 0.063 0.000 0.871 8 L CB 0.020 42.129 42.059 0.084 0.000 1.036 8 L HN 0.709 nan 8.230 nan 0.000 0.459 9 S N -2.089 113.639 115.700 0.046 0.000 2.636 9 S HA 0.122 4.592 4.470 0.001 0.000 0.268 9 S C 0.457 175.004 174.600 -0.089 0.000 1.159 9 S CA -0.622 57.580 58.200 0.002 0.000 0.815 9 S CB 1.117 64.373 63.200 0.092 0.000 1.130 9 S HN 0.166 nan 8.310 nan 0.000 0.471 10 E N 0.525 120.580 120.200 -0.242 0.000 2.418 10 E HA -0.150 4.200 4.350 0.001 0.000 0.197 10 E C 0.565 176.957 176.600 -0.347 0.000 1.026 10 E CA 1.025 57.238 56.400 -0.313 0.000 0.862 10 E CB -0.566 28.907 29.700 -0.379 0.000 0.799 10 E HN 0.778 nan 8.360 nan 0.000 0.518 11 H N 0.888 119.897 119.070 -0.102 0.000 2.563 11 H HA 0.366 4.923 4.556 0.001 0.000 0.264 11 H C 0.830 176.065 175.328 -0.156 0.000 0.957 11 H CA 0.524 56.459 56.048 -0.188 0.000 1.173 11 H CB 0.142 29.660 29.762 -0.406 0.000 1.420 11 H HN 0.214 nan 8.280 nan 0.000 0.551 12 A N 1.338 124.154 122.820 -0.007 0.000 2.386 12 A HA 0.355 4.675 4.320 0.001 0.000 0.248 12 A C 0.229 177.800 177.584 -0.023 0.000 1.082 12 A CA 0.043 52.089 52.037 0.015 0.000 0.789 12 A CB 0.296 19.335 19.000 0.064 0.000 1.025 12 A HN 0.167 nan 8.150 nan 0.000 0.490 13 T N 1.508 116.029 114.554 -0.054 0.000 2.807 13 T HA 0.573 4.924 4.350 0.001 0.000 0.279 13 T C 0.268 174.860 174.700 -0.180 0.000 0.993 13 T CA 0.303 62.283 62.100 -0.200 0.000 0.970 13 T CB 1.426 69.986 68.868 -0.514 0.000 0.950 13 T HN 1.132 nan 8.240 nan 0.000 0.441 14 A N 5.032 127.755 122.820 -0.162 0.000 2.546 14 A HA 0.433 4.753 4.320 0.001 0.000 0.243 14 A C -2.219 175.232 177.584 -0.222 0.000 1.063 14 A CA -0.861 51.025 52.037 -0.251 0.000 0.757 14 A CB -0.587 18.412 19.000 -0.003 0.000 0.991 14 A HN 0.491 nan 8.150 nan 0.000 0.503 15 P HA 0.187 nan 4.420 nan 0.000 0.266 15 P C 0.108 177.523 177.300 0.193 0.000 1.195 15 P CA 0.421 63.529 63.100 0.013 0.000 0.768 15 P CB 0.624 32.202 31.700 -0.204 0.000 0.838 16 T N 0.503 115.271 114.554 0.357 0.000 2.930 16 T HA 0.577 4.928 4.350 0.001 0.000 0.290 16 T C -0.482 174.305 174.700 0.146 0.000 1.052 16 T CA -1.118 61.153 62.100 0.284 0.000 1.017 16 T CB 1.723 70.728 68.868 0.228 0.000 1.137 16 T HN 0.201 nan 8.240 nan 0.000 0.511 17 R N -0.253 120.222 120.500 -0.040 0.000 2.387 17 R HA 0.529 4.869 4.340 0.001 0.000 0.314 17 R C 1.421 177.650 176.300 -0.118 0.000 0.958 17 R CA -0.437 55.502 56.100 -0.269 0.000 0.846 17 R CB 1.034 31.046 30.300 -0.481 0.000 1.147 17 R HN 0.997 nan 8.270 nan 0.000 0.447 18 G N 1.342 110.076 108.800 -0.110 0.000 2.422 18 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 18 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 18 G C 0.185 175.052 174.900 -0.054 0.000 1.140 18 G CA 0.909 45.973 45.100 -0.060 0.000 0.775 18 G HN 0.625 nan 8.290 nan 0.000 0.545 19 S N -2.568 113.085 115.700 -0.077 0.000 2.705 19 S HA 0.680 5.151 4.470 0.001 0.000 0.280 19 S C 1.006 175.563 174.600 -0.072 0.000 1.174 19 S CA 0.232 58.396 58.200 -0.059 0.000 0.823 19 S CB 1.248 64.420 63.200 -0.047 0.000 1.162 19 S HN 0.542 nan 8.310 nan 0.000 0.487 20 A N 0.698 123.487 122.820 -0.050 0.000 1.902 20 A HA 0.072 4.393 4.320 0.001 0.000 0.217 20 A C 1.562 179.112 177.584 -0.055 0.000 1.181 20 A CA 0.941 52.950 52.037 -0.046 0.000 0.623 20 A CB -0.489 18.495 19.000 -0.026 0.000 0.818 20 A HN 0.613 nan 8.150 nan 0.000 0.443 21 R N -0.425 120.043 120.500 -0.053 0.000 2.791 21 R HA 0.443 4.783 4.340 0.001 0.000 0.357 21 R C -0.060 176.201 176.300 -0.066 0.000 1.173 21 R CA 0.283 56.352 56.100 -0.052 0.000 1.060 21 R CB -0.728 29.551 30.300 -0.034 0.000 1.406 21 R HN 0.390 nan 8.270 nan 0.000 0.580 22 A N 0.542 123.305 122.820 -0.095 0.000 2.477 22 A HA 0.413 4.733 4.320 0.001 0.000 0.246 22 A C 1.455 178.971 177.584 -0.114 0.000 1.078 22 A CA 0.463 52.435 52.037 -0.108 0.000 0.770 22 A CB 0.515 19.429 19.000 -0.142 0.000 1.011 22 A HN 0.438 nan 8.150 nan 0.000 0.494 23 A N 2.618 125.388 122.820 -0.084 0.000 1.969 23 A HA 0.355 4.675 4.320 0.001 0.000 0.218 23 A C 1.267 178.808 177.584 -0.072 0.000 1.169 23 A CA 1.665 53.662 52.037 -0.067 0.000 0.635 23 A CB -0.465 18.505 19.000 -0.050 0.000 0.810 23 A HN 1.615 nan 8.150 nan 0.000 0.445 24 G N -2.929 105.814 108.800 -0.095 0.000 2.574 24 G HA2 0.522 4.483 3.960 0.001 0.000 0.299 24 G HA3 0.522 4.483 3.960 0.001 0.000 0.299 24 G C -1.332 173.495 174.900 -0.123 0.000 1.298 24 G CA -0.613 44.449 45.100 -0.062 0.000 0.952 24 G HN 0.088 nan 8.290 nan 0.000 0.477 25 Y N 0.929 121.203 120.300 -0.043 0.000 2.313 25 Y HA 0.208 4.760 4.550 0.002 0.000 0.332 25 Y C 0.463 176.323 175.900 -0.066 0.000 1.071 25 Y CA -0.350 57.725 58.100 -0.042 0.000 1.169 25 Y CB 1.189 39.624 38.460 -0.042 0.000 1.192 25 Y HN 0.340 nan 8.280 nan 0.000 0.487 26 D N 4.436 124.867 120.400 0.051 0.000 2.458 26 D HA 0.116 4.756 4.640 0.001 0.000 0.243 26 D C -0.456 175.766 176.300 -0.130 0.000 1.146 26 D CA 0.497 54.430 54.000 -0.111 0.000 0.877 26 D CB 0.839 41.507 40.800 -0.221 0.000 1.176 26 D HN 0.402 nan 8.370 nan 0.000 0.461 27 L N 2.364 123.464 121.223 -0.205 0.000 2.325 27 L HA 0.391 4.732 4.340 0.001 0.000 0.278 27 L C -0.597 176.137 176.870 -0.226 0.000 1.023 27 L CA -0.924 53.854 54.840 -0.103 0.000 0.811 27 L CB 0.909 42.949 42.059 -0.032 0.000 1.249 27 L HN 0.291 nan 8.230 nan 0.000 0.431 28 Y N 0.499 120.805 120.300 0.010 0.000 2.429 28 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 28 Y C 0.528 176.455 175.900 0.046 0.000 1.004 28 Y CA -0.499 57.615 58.100 0.024 0.000 1.075 28 Y CB 2.208 40.673 38.460 0.009 0.000 1.214 28 Y HN 0.482 nan 8.280 nan 0.000 0.455 29 S N 1.278 117.104 115.700 0.210 0.000 2.549 29 S HA 0.369 4.840 4.470 0.001 0.000 0.283 29 S C 0.835 175.523 174.600 0.146 0.000 1.320 29 S CA 0.101 58.424 58.200 0.206 0.000 1.058 29 S CB 0.603 63.944 63.200 0.236 0.000 0.882 29 S HN 0.858 nan 8.310 nan 0.000 0.498 30 A N 4.365 127.248 122.820 0.106 0.000 2.267 30 A HA 0.390 4.711 4.320 0.001 0.000 0.213 30 A C -0.218 177.004 177.584 -0.604 0.000 1.192 30 A CA 0.239 52.157 52.037 -0.199 0.000 0.851 30 A CB 0.003 18.861 19.000 -0.236 0.000 0.881 30 A HN 0.813 nan 8.150 nan 0.000 0.494 31 Y N -1.000 119.319 120.300 0.031 0.000 2.669 31 Y HA 0.415 4.966 4.550 0.002 0.000 0.335 31 Y C -0.749 174.986 175.900 -0.275 0.000 1.116 31 Y CA -1.429 56.540 58.100 -0.219 0.000 1.081 31 Y CB 1.113 39.331 38.460 -0.403 0.000 1.297 31 Y HN 0.009 nan 8.280 nan 0.000 0.484 32 D N 1.101 121.358 120.400 -0.238 0.000 2.225 32 D HA 0.276 4.916 4.640 0.001 0.000 0.248 32 D C -1.422 174.642 176.300 -0.393 0.000 1.096 32 D CA 0.166 54.044 54.000 -0.204 0.000 0.863 32 D CB 1.151 41.870 40.800 -0.135 0.000 1.156 32 D HN 0.380 nan 8.370 nan 0.000 0.450 33 Y N -0.017 120.290 120.300 0.012 0.000 2.457 33 Y HA 0.241 4.792 4.550 0.001 0.000 0.343 33 Y C 0.297 176.186 175.900 -0.017 0.000 0.994 33 Y CA -0.834 57.272 58.100 0.009 0.000 1.031 33 Y CB 2.210 40.691 38.460 0.036 0.000 1.246 33 Y HN 0.025 nan 8.280 nan 0.000 0.449 34 T N 4.865 119.504 114.554 0.141 0.000 2.756 34 T HA 0.552 4.903 4.350 0.001 0.000 0.290 34 T C -0.337 174.424 174.700 0.102 0.000 0.985 34 T CA -0.462 61.685 62.100 0.078 0.000 0.955 34 T CB 0.015 68.902 68.868 0.031 0.000 0.930 34 T HN 0.360 nan 8.240 nan 0.000 0.451 35 I N 5.841 126.479 120.570 0.114 0.000 2.307 35 I HA 0.312 4.483 4.170 0.001 0.000 0.289 35 I C -2.274 173.892 176.117 0.082 0.000 1.021 35 I CA -2.623 58.738 61.300 0.103 0.000 1.224 35 I CB 1.267 39.343 38.000 0.126 0.000 1.376 35 I HN 0.281 nan 8.210 nan 0.000 0.470 36 P HA 0.159 nan 4.420 nan 0.000 0.271 36 P C -2.512 174.799 177.300 0.018 0.000 1.244 36 P CA -1.176 61.944 63.100 0.033 0.000 0.793 36 P CB -0.281 31.430 31.700 0.019 0.000 0.984 37 P HA 0.063 nan 4.420 nan 0.000 0.268 37 P C 0.119 177.400 177.300 -0.031 0.000 1.205 37 P CA 0.554 63.653 63.100 -0.002 0.000 0.771 37 P CB -0.093 31.615 31.700 0.013 0.000 0.858 38 M N -0.892 118.669 119.600 -0.066 0.000 2.461 38 M HA -0.185 4.296 4.480 0.001 0.000 0.203 38 M C -0.144 176.096 176.300 -0.100 0.000 0.428 38 M CA 1.273 56.529 55.300 -0.075 0.000 0.509 38 M CB -2.043 30.537 32.600 -0.033 0.000 1.851 38 M HN 0.472 nan 8.290 nan 0.000 0.834 39 E N 0.411 120.539 120.200 -0.120 0.000 2.393 39 E HA 0.723 5.073 4.350 0.001 0.000 0.265 39 E C -0.037 176.506 176.600 -0.095 0.000 0.941 39 E CA -0.643 55.703 56.400 -0.090 0.000 0.801 39 E CB 2.208 31.887 29.700 -0.035 0.000 1.313 39 E HN 0.438 nan 8.360 nan 0.000 0.435 40 K N -0.775 119.610 120.400 -0.025 0.000 2.400 40 K HA 0.906 5.227 4.320 0.001 0.000 0.246 40 K C -1.185 175.427 176.600 0.020 0.000 0.995 40 K CA -1.013 55.312 56.287 0.063 0.000 0.840 40 K CB 2.244 34.855 32.500 0.184 0.000 1.293 40 K HN 0.387 nan 8.250 nan 0.000 0.445 41 A N 1.061 123.871 122.820 -0.016 0.000 2.549 41 A HA 0.506 4.826 4.320 0.001 0.000 0.297 41 A C -1.394 176.096 177.584 -0.156 0.000 1.061 41 A CA -0.853 51.131 52.037 -0.088 0.000 0.690 41 A CB 1.965 20.883 19.000 -0.138 0.000 1.287 41 A HN 0.373 nan 8.150 nan 0.000 0.402 42 V N 2.142 121.957 119.914 -0.166 0.000 2.348 42 V HA 0.318 4.439 4.120 0.001 0.000 0.270 42 V C -0.146 175.754 176.094 -0.324 0.000 1.037 42 V CA -0.366 61.831 62.300 -0.171 0.000 0.872 42 V CB 0.987 32.767 31.823 -0.071 0.000 1.002 42 V HN 0.591 nan 8.190 nan 0.000 0.464 43 V N 6.341 126.044 119.914 -0.351 0.000 2.385 43 V HA 0.285 4.406 4.120 0.001 0.000 0.269 43 V C 0.458 176.533 176.094 -0.030 0.000 1.043 43 V CA -0.768 61.277 62.300 -0.425 0.000 0.906 43 V CB 1.136 32.766 31.823 -0.323 0.000 0.995 43 V HN 0.774 nan 8.190 nan 0.000 0.467 44 K N 2.585 123.103 120.400 0.195 0.000 2.249 44 K HA 0.269 4.589 4.320 0.001 0.000 0.280 44 K C 1.147 177.927 176.600 0.301 0.000 1.033 44 K CA 0.107 56.559 56.287 0.275 0.000 0.946 44 K CB 1.173 33.892 32.500 0.365 0.000 1.005 44 K HN 0.860 nan 8.250 nan 0.000 0.469 45 T N -1.891 112.790 114.554 0.211 0.000 3.057 45 T HA -0.009 4.342 4.350 0.001 0.000 0.254 45 T C 0.133 174.934 174.700 0.169 0.000 1.094 45 T CA -0.038 62.167 62.100 0.175 0.000 1.088 45 T CB -0.035 68.912 68.868 0.131 0.000 0.934 45 T HN 0.651 nan 8.240 nan 0.000 0.497 46 D N 1.376 121.898 120.400 0.204 0.000 2.772 46 D HA -0.127 4.513 4.640 0.001 0.000 0.233 46 D C -0.128 176.260 176.300 0.146 0.000 1.143 46 D CA 1.063 55.173 54.000 0.184 0.000 0.700 46 D CB -1.875 39.037 40.800 0.186 0.000 1.076 46 D HN 0.882 nan 8.370 nan 0.000 0.430 47 I N -2.620 118.037 120.570 0.145 0.000 2.740 47 I HA 0.557 4.728 4.170 0.001 0.000 0.303 47 I C -0.145 176.053 176.117 0.135 0.000 1.044 47 I CA -1.070 60.325 61.300 0.159 0.000 1.064 47 I CB 1.982 40.084 38.000 0.170 0.000 1.249 47 I HN -0.116 nan 8.210 nan 0.000 0.433 48 Q N 5.859 125.733 119.800 0.124 0.000 2.309 48 Q HA 0.780 5.121 4.340 0.001 0.000 0.264 48 Q C -0.985 175.082 176.000 0.112 0.000 1.008 48 Q CA -0.898 54.946 55.803 0.068 0.000 0.853 48 Q CB 2.776 31.509 28.738 -0.008 0.000 1.314 48 Q HN 0.853 nan 8.270 nan 0.000 0.448 49 I N -1.984 118.644 120.570 0.096 0.000 2.785 49 I HA 0.895 5.065 4.170 0.001 0.000 0.302 49 I C -1.183 174.980 176.117 0.077 0.000 1.069 49 I CA -1.401 59.965 61.300 0.111 0.000 1.045 49 I CB 2.368 40.434 38.000 0.110 0.000 1.236 49 I HN 0.715 nan 8.210 nan 0.000 0.429 50 A N 6.136 128.997 122.820 0.068 0.000 2.323 50 A HA 0.695 5.015 4.320 0.001 0.000 0.305 50 A C -0.571 177.049 177.584 0.061 0.000 1.275 50 A CA -0.514 51.557 52.037 0.055 0.000 0.804 50 A CB 0.403 19.422 19.000 0.032 0.000 1.152 50 A HN 0.735 nan 8.150 nan 0.000 0.487 51 L N 3.807 125.076 121.223 0.077 0.000 2.439 51 L HA 0.308 4.649 4.340 0.001 0.000 0.269 51 L C -1.541 175.374 176.870 0.074 0.000 1.179 51 L CA -1.464 53.422 54.840 0.077 0.000 0.828 51 L CB 0.441 42.559 42.059 0.100 0.000 1.106 51 L HN 0.495 nan 8.230 nan 0.000 0.467 52 P HA 0.047 nan 4.420 nan 0.000 0.269 52 P C -0.736 176.620 177.300 0.093 0.000 1.215 52 P CA -0.493 62.649 63.100 0.070 0.000 0.780 52 P CB 0.559 32.297 31.700 0.063 0.000 0.898 53 S N -0.308 115.447 115.700 0.092 0.000 2.562 53 S HA 0.432 4.903 4.470 0.001 0.000 0.281 53 S C 1.164 175.851 174.600 0.146 0.000 1.333 53 S CA 0.232 58.506 58.200 0.123 0.000 1.052 53 S CB -0.033 63.227 63.200 0.101 0.000 0.884 53 S HN 1.020 nan 8.310 nan 0.000 0.506 54 G N 0.350 109.282 108.800 0.220 0.000 2.134 54 G HA2 -0.179 3.781 3.960 0.001 0.000 0.209 54 G HA3 -0.179 3.781 3.960 0.001 0.000 0.209 54 G C 0.183 175.169 174.900 0.143 0.000 0.993 54 G CA 0.008 45.225 45.100 0.196 0.000 0.669 54 G HN 2.089 nan 8.290 nan 0.000 0.519 55 C N -1.172 118.234 119.300 0.177 0.000 3.241 55 C HA 0.963 5.423 4.460 0.001 0.000 0.312 55 C C -0.345 174.791 174.990 0.244 0.000 1.350 55 C CA -1.102 58.004 59.018 0.147 0.000 1.415 55 C CB 1.131 28.910 27.740 0.066 0.000 1.770 55 C HN 1.524 nan 8.230 nan 0.000 0.466 56 Y N 0.443 120.781 120.300 0.064 0.000 2.587 56 Y HA 0.826 5.377 4.550 0.002 0.000 0.337 56 Y C 0.036 175.968 175.900 0.054 0.000 1.065 56 Y CA -0.760 57.384 58.100 0.072 0.000 1.126 56 Y CB 1.003 39.497 38.460 0.056 0.000 1.279 56 Y HN 1.160 nan 8.280 nan 0.000 0.489 57 G N 2.228 111.032 108.800 0.007 0.000 2.329 57 G HA2 0.440 4.401 3.960 0.001 0.000 0.309 57 G HA3 0.440 4.401 3.960 0.001 0.000 0.309 57 G C -1.180 173.644 174.900 -0.126 0.000 1.110 57 G CA -1.070 43.970 45.100 -0.101 0.000 0.923 57 G HN 0.816 nan 8.290 nan 0.000 0.430 58 R N 2.898 123.226 120.500 -0.286 0.000 2.229 58 R HA 0.398 4.738 4.340 0.001 0.000 0.328 58 R C -0.512 175.757 176.300 -0.052 0.000 1.009 58 R CA -0.533 55.495 56.100 -0.121 0.000 0.864 58 R CB 1.105 31.299 30.300 -0.177 0.000 1.085 58 R HN 0.285 nan 8.270 nan 0.000 0.453 59 V N 4.514 124.420 119.914 -0.012 0.000 2.427 59 V HA 0.395 4.515 4.120 0.001 0.000 0.268 59 V C 0.301 176.374 176.094 -0.035 0.000 1.046 59 V CA -0.183 62.101 62.300 -0.028 0.000 0.970 59 V CB 0.726 32.527 31.823 -0.036 0.000 1.001 59 V HN 0.897 nan 8.190 nan 0.000 0.476 60 A N 7.766 130.562 122.820 -0.040 0.000 2.380 60 A HA 0.971 5.291 4.320 0.001 0.000 0.315 60 A C -2.871 174.687 177.584 -0.043 0.000 1.101 60 A CA -2.052 49.964 52.037 -0.036 0.000 0.771 60 A CB 1.741 20.722 19.000 -0.032 0.000 1.287 60 A HN 0.614 nan 8.150 nan 0.000 0.436 61 P HA 0.261 nan 4.420 nan 0.000 0.275 61 P C -0.595 176.685 177.300 -0.032 0.000 1.228 61 P CA -0.288 62.791 63.100 -0.035 0.000 0.786 61 P CB 0.476 32.168 31.700 -0.013 0.000 0.927 62 R N 1.028 121.508 120.500 -0.033 0.000 2.539 62 R HA 0.134 4.475 4.340 0.001 0.000 0.275 62 R C 1.545 177.836 176.300 -0.015 0.000 1.077 62 R CA 0.076 56.160 56.100 -0.027 0.000 1.097 62 R CB 0.538 30.826 30.300 -0.021 0.000 1.018 62 R HN 0.599 nan 8.270 nan 0.000 0.483 63 S N 1.460 117.150 115.700 -0.016 0.000 2.388 63 S HA -0.069 4.401 4.470 0.001 0.000 0.223 63 S C 1.950 176.541 174.600 -0.015 0.000 1.034 63 S CA 0.766 58.956 58.200 -0.017 0.000 0.963 63 S CB -0.238 62.949 63.200 -0.022 0.000 0.827 63 S HN 0.749 nan 8.310 nan 0.000 0.481 64 G N 2.348 111.145 108.800 -0.004 0.000 2.421 64 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 64 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 64 G C 1.500 176.410 174.900 0.016 0.000 1.171 64 G CA 0.978 46.078 45.100 0.001 0.000 0.775 64 G HN 0.489 nan 8.290 nan 0.000 0.543 65 L N 0.587 121.846 121.223 0.059 0.000 2.079 65 L HA -0.107 4.234 4.340 0.001 0.000 0.210 65 L C 3.412 180.298 176.870 0.027 0.000 1.081 65 L CA 1.104 55.999 54.840 0.091 0.000 0.752 65 L CB -0.527 41.555 42.059 0.039 0.000 0.896 65 L HN 0.339 nan 8.230 nan 0.000 0.433 66 A N 0.133 122.957 122.820 0.006 0.000 1.855 66 A HA -0.120 4.201 4.320 0.001 0.000 0.215 66 A C 2.535 180.095 177.584 -0.040 0.000 1.191 66 A CA 1.690 53.736 52.037 0.014 0.000 0.613 66 A CB -0.703 18.305 19.000 0.012 0.000 0.829 66 A HN 0.382 nan 8.150 nan 0.000 0.442 67 A N -0.806 121.973 122.820 -0.068 0.000 1.930 67 A HA -0.107 4.213 4.320 0.001 0.000 0.217 67 A C 2.144 179.642 177.584 -0.143 0.000 1.175 67 A CA 1.986 53.957 52.037 -0.109 0.000 0.627 67 A CB -0.310 18.638 19.000 -0.087 0.000 0.815 67 A HN 0.529 nan 8.150 nan 0.000 0.443 68 K N -2.221 118.070 120.400 -0.181 0.000 2.202 68 K HA 0.003 4.323 4.320 0.001 0.000 0.201 68 K C 1.163 177.534 176.600 -0.382 0.000 1.051 68 K CA 0.790 56.869 56.287 -0.346 0.000 0.977 68 K CB 0.083 32.259 32.500 -0.541 0.000 0.792 68 K HN 0.566 nan 8.250 nan 0.000 0.469 69 H N -1.547 117.550 119.070 0.045 0.000 2.893 69 H HA 0.106 4.662 4.556 0.001 0.000 0.270 69 H C -0.451 174.957 175.328 0.134 0.000 1.095 69 H CA -0.107 55.981 56.048 0.067 0.000 1.186 69 H CB 0.631 30.392 29.762 -0.003 0.000 1.562 69 H HN 0.090 nan 8.280 nan 0.000 0.536 70 F N 1.324 121.297 119.950 0.038 0.000 3.080 70 F HA -0.220 4.308 4.527 0.001 0.000 0.292 70 F C -0.653 175.178 175.800 0.052 0.000 0.891 70 F CA -0.364 57.682 58.000 0.076 0.000 1.086 70 F CB -1.493 37.579 39.000 0.120 0.000 1.095 70 F HN -0.015 nan 8.300 nan 0.000 0.633 71 I N 0.994 121.659 120.570 0.159 0.000 2.385 71 I HA 0.343 4.514 4.170 0.001 0.000 0.294 71 I C 0.479 176.641 176.117 0.075 0.000 0.988 71 I CA -0.092 61.182 61.300 -0.044 0.000 1.265 71 I CB 1.471 39.270 38.000 -0.334 0.000 1.388 71 I HN 0.079 nan 8.210 nan 0.000 0.480 72 D N 4.157 124.593 120.400 0.059 0.000 2.523 72 D HA 0.565 5.206 4.640 0.001 0.000 0.236 72 D C -1.297 174.931 176.300 -0.120 0.000 1.094 72 D CA -0.306 53.763 54.000 0.114 0.000 0.942 72 D CB 2.600 43.674 40.800 0.456 0.000 1.447 72 D HN 0.103 nan 8.370 nan 0.000 0.479 73 V N 1.550 121.372 119.914 -0.153 0.000 2.384 73 V HA 0.759 4.880 4.120 0.001 0.000 0.287 73 V C 0.960 176.792 176.094 -0.437 0.000 1.020 73 V CA -0.497 61.607 62.300 -0.327 0.000 0.850 73 V CB 1.222 32.938 31.823 -0.177 0.000 0.987 73 V HN 0.613 nan 8.190 nan 0.000 0.436 74 G N 2.485 110.768 108.800 -0.861 0.000 2.535 74 G HA2 0.672 4.633 3.960 0.001 0.000 0.303 74 G HA3 0.672 4.633 3.960 0.001 0.000 0.303 74 G C 0.557 175.307 174.900 -0.252 0.000 1.237 74 G CA 0.336 45.066 45.100 -0.615 0.000 0.986 74 G HN 1.462 nan 8.290 nan 0.000 0.494 75 A N -1.055 121.715 122.820 -0.083 0.000 5.251 75 A HA 0.203 4.524 4.320 0.001 0.000 0.334 75 A C 2.370 179.930 177.584 -0.041 0.000 1.764 75 A CA 3.572 55.581 52.037 -0.046 0.000 0.708 75 A CB -1.410 17.552 19.000 -0.064 0.000 1.420 75 A HN 2.912 nan 8.150 nan 0.000 0.394 76 G N -4.185 104.587 108.800 -0.048 0.000 2.179 76 G HA2 0.121 4.082 3.960 0.001 0.000 0.220 76 G HA3 0.121 4.082 3.960 0.001 0.000 0.220 76 G C 0.350 175.282 174.900 0.054 0.000 0.990 76 G CA 0.671 45.762 45.100 -0.015 0.000 0.646 76 G HN 1.967 nan 8.290 nan 0.000 0.517 77 V N 3.476 123.417 119.914 0.045 0.000 2.353 77 V HA 0.449 4.570 4.120 0.001 0.000 0.264 77 V C 0.423 176.550 176.094 0.055 0.000 1.049 77 V CA -0.697 61.670 62.300 0.111 0.000 0.896 77 V CB 1.103 32.911 31.823 -0.025 0.000 1.025 77 V HN 0.267 nan 8.190 nan 0.000 0.475 78 I N 4.072 124.730 120.570 0.148 0.000 2.297 78 I HA 0.336 4.506 4.170 0.001 0.000 0.291 78 I C 0.481 176.702 176.117 0.174 0.000 1.033 78 I CA -0.443 60.901 61.300 0.074 0.000 1.253 78 I CB 0.788 38.843 38.000 0.091 0.000 1.396 78 I HN 0.516 nan 8.210 nan 0.000 0.476 79 D N 5.520 125.984 120.400 0.106 0.000 2.399 79 D HA -0.004 4.636 4.640 0.001 0.000 0.241 79 D C 1.137 177.558 176.300 0.201 0.000 1.133 79 D CA -0.039 54.053 54.000 0.153 0.000 0.890 79 D CB 1.698 42.557 40.800 0.099 0.000 1.201 79 D HN 0.531 nan 8.370 nan 0.000 0.432 80 E N 0.623 120.946 120.200 0.205 0.000 2.147 80 E HA -0.232 4.119 4.350 0.001 0.000 0.199 80 E C 0.953 177.632 176.600 0.133 0.000 1.005 80 E CA 1.293 57.799 56.400 0.176 0.000 0.810 80 E CB 0.231 30.039 29.700 0.180 0.000 0.736 80 E HN 0.468 nan 8.360 nan 0.000 0.460 81 D N -0.935 119.535 120.400 0.117 0.000 2.339 81 D HA -0.131 4.510 4.640 0.001 0.000 0.217 81 D C 0.124 176.502 176.300 0.130 0.000 1.050 81 D CA -0.219 53.835 54.000 0.090 0.000 0.856 81 D CB -0.605 40.224 40.800 0.048 0.000 0.922 81 D HN 0.123 nan 8.370 nan 0.000 0.518 82 Y N 1.933 122.258 120.300 0.042 0.000 2.465 82 Y HA 0.209 4.759 4.550 0.001 0.000 0.331 82 Y C 0.819 176.743 175.900 0.040 0.000 1.102 82 Y CA -0.027 58.097 58.100 0.040 0.000 1.358 82 Y CB 0.653 39.142 38.460 0.049 0.000 1.213 82 Y HN -0.247 nan 8.280 nan 0.000 0.525 83 R N 4.267 124.479 120.500 -0.480 0.000 2.565 83 R HA 0.248 4.589 4.340 0.001 0.000 0.347 83 R C 0.469 176.437 176.300 -0.553 0.000 1.010 83 R CA 0.284 56.156 56.100 -0.381 0.000 1.126 83 R CB 0.498 30.692 30.300 -0.178 0.000 1.331 83 R HN 0.855 nan 8.270 nan 0.000 0.552 84 G N 0.605 108.665 108.800 -1.233 0.000 2.543 84 G HA2 0.012 3.972 3.960 0.001 0.000 0.290 84 G HA3 0.012 3.972 3.960 0.001 0.000 0.290 84 G C -0.033 174.698 174.900 -0.282 0.000 1.310 84 G CA -0.425 44.234 45.100 -0.735 0.000 1.025 84 G HN 0.056 nan 8.290 nan 0.000 0.502 85 N N -0.640 118.069 118.700 0.015 0.000 2.411 85 N HA -0.013 4.728 4.740 0.001 0.000 0.261 85 N C 0.114 175.794 175.510 0.284 0.000 1.248 85 N CA -0.056 53.081 53.050 0.144 0.000 0.885 85 N CB 0.875 39.448 38.487 0.144 0.000 1.062 85 N HN 0.050 nan 8.380 nan 0.000 0.471 86 V N 2.925 122.983 119.914 0.241 0.000 2.405 86 V HA 0.303 4.424 4.120 0.001 0.000 0.264 86 V C 1.211 177.391 176.094 0.143 0.000 1.048 86 V CA -0.515 61.921 62.300 0.226 0.000 0.966 86 V CB 0.514 32.437 31.823 0.166 0.000 1.015 86 V HN 0.676 nan 8.190 nan 0.000 0.477 87 G N 3.935 112.794 108.800 0.099 0.000 2.371 87 G HA2 0.572 4.533 3.960 0.001 0.000 0.326 87 G HA3 0.572 4.533 3.960 0.001 0.000 0.326 87 G C -0.892 174.000 174.900 -0.014 0.000 1.127 87 G CA -0.423 44.703 45.100 0.042 0.000 0.885 87 G HN 0.531 nan 8.290 nan 0.000 0.477 88 V N 2.249 122.137 119.914 -0.043 0.000 2.384 88 V HA 0.268 4.389 4.120 0.001 0.000 0.287 88 V C -0.011 175.994 176.094 -0.149 0.000 1.020 88 V CA -0.690 61.556 62.300 -0.091 0.000 0.850 88 V CB 1.646 33.424 31.823 -0.076 0.000 0.987 88 V HN 0.512 nan 8.190 nan 0.000 0.436 89 V N 6.954 126.750 119.914 -0.197 0.000 2.353 89 V HA 0.338 4.459 4.120 0.001 0.000 0.264 89 V C 0.078 175.923 176.094 -0.416 0.000 1.049 89 V CA -0.193 61.947 62.300 -0.267 0.000 0.896 89 V CB 0.871 32.532 31.823 -0.270 0.000 1.025 89 V HN 0.596 nan 8.190 nan 0.000 0.475 90 L N 5.771 126.815 121.223 -0.300 0.000 2.289 90 L HA 0.574 4.915 4.340 0.001 0.000 0.285 90 L C -0.535 176.228 176.870 -0.178 0.000 1.049 90 L CA -0.160 54.516 54.840 -0.274 0.000 0.804 90 L CB 1.361 43.330 42.059 -0.150 0.000 1.195 90 L HN 0.465 nan 8.230 nan 0.000 0.428 91 F N 2.152 121.929 119.950 -0.289 0.000 2.427 91 F HA 0.258 4.786 4.527 0.001 0.000 0.346 91 F C 0.399 175.817 175.800 -0.636 0.000 1.120 91 F CA -0.922 56.754 58.000 -0.540 0.000 1.033 91 F CB 1.666 40.196 39.000 -0.784 0.000 1.126 91 F HN 0.460 nan 8.300 nan 0.000 0.462 92 N N 3.752 122.221 118.700 -0.385 0.000 2.609 92 N HA 0.214 4.954 4.740 0.001 0.000 0.234 92 N C -0.276 174.975 175.510 -0.430 0.000 1.001 92 N CA -0.411 52.438 53.050 -0.334 0.000 0.926 92 N CB 0.233 38.646 38.487 -0.123 0.000 1.130 92 N HN 0.330 nan 8.380 nan 0.000 0.510 93 F N 0.546 120.321 119.950 -0.291 0.000 2.797 93 F HA 0.371 4.898 4.527 0.001 0.000 0.302 93 F C 1.849 177.235 175.800 -0.689 0.000 1.130 93 F CA -0.339 57.266 58.000 -0.659 0.000 1.387 93 F CB -0.352 37.904 39.000 -1.239 0.000 1.107 93 F HN 0.377 nan 8.300 nan 0.000 0.577 94 G N 0.045 108.757 108.800 -0.148 0.000 2.616 94 G HA2 0.150 4.111 3.960 0.001 0.000 0.268 94 G HA3 0.150 4.111 3.960 0.001 0.000 0.268 94 G C 0.794 175.721 174.900 0.045 0.000 1.213 94 G CA -0.440 44.697 45.100 0.061 0.000 0.926 94 G HN 0.187 nan 8.290 nan 0.000 0.523 95 K N -0.571 119.886 120.400 0.095 0.000 2.379 95 K HA 0.111 4.431 4.320 0.001 0.000 0.194 95 K C 0.321 176.963 176.600 0.071 0.000 1.031 95 K CA 0.473 56.801 56.287 0.070 0.000 1.037 95 K CB 0.322 32.868 32.500 0.077 0.000 0.824 95 K HN 0.531 nan 8.250 nan 0.000 0.516 96 E N 0.483 120.741 120.200 0.096 0.000 2.235 96 E HA 0.223 4.574 4.350 0.001 0.000 0.265 96 E C -0.996 175.666 176.600 0.103 0.000 0.940 96 E CA -0.770 55.686 56.400 0.094 0.000 0.819 96 E CB 1.497 31.263 29.700 0.111 0.000 1.206 96 E HN -0.129 nan 8.360 nan 0.000 0.409 97 K N 0.928 121.378 120.400 0.083 0.000 2.469 97 K HA 0.110 4.430 4.320 0.001 0.000 0.274 97 K C -0.843 175.844 176.600 0.146 0.000 0.983 97 K CA 0.325 56.666 56.287 0.090 0.000 0.974 97 K CB 0.358 32.886 32.500 0.048 0.000 0.913 97 K HN 0.363 nan 8.250 nan 0.000 0.493 98 F N 1.715 121.656 119.950 -0.015 0.000 2.444 98 F HA 0.209 4.736 4.527 0.000 0.000 0.342 98 F C -0.298 175.489 175.800 -0.022 0.000 1.121 98 F CA -0.686 57.291 58.000 -0.040 0.000 0.997 98 F CB 1.350 40.325 39.000 -0.042 0.000 1.130 98 F HN 0.439 nan 8.300 nan 0.000 0.454 99 E N 4.356 124.148 120.200 -0.681 0.000 2.134 99 E HA 0.406 4.756 4.350 0.001 0.000 0.278 99 E C -1.238 174.988 176.600 -0.623 0.000 0.959 99 E CA -0.565 55.553 56.400 -0.471 0.000 0.783 99 E CB 1.704 31.231 29.700 -0.287 0.000 1.095 99 E HN 0.401 nan 8.360 nan 0.000 0.399 100 V N 4.597 124.365 119.914 -0.244 0.000 2.370 100 V HA 0.271 4.392 4.120 0.001 0.000 0.279 100 V C -0.126 175.967 176.094 -0.002 0.000 1.029 100 V CA -0.685 61.574 62.300 -0.069 0.000 0.870 100 V CB 1.153 33.085 31.823 0.181 0.000 0.984 100 V HN 0.570 nan 8.190 nan 0.000 0.451 101 K N 3.121 123.505 120.400 -0.026 0.000 2.123 101 K HA 0.397 4.717 4.320 0.001 0.000 0.259 101 K C -0.021 176.597 176.600 0.030 0.000 0.960 101 K CA -0.738 55.541 56.287 -0.013 0.000 0.872 101 K CB 1.147 33.627 32.500 -0.033 0.000 1.079 101 K HN 0.588 nan 8.250 nan 0.000 0.440 102 K N 1.006 121.405 120.400 -0.001 0.000 2.504 102 K HA -0.062 4.258 4.320 0.001 0.000 0.278 102 K C 0.531 177.148 176.600 0.027 0.000 1.025 102 K CA 1.407 57.688 56.287 -0.011 0.000 1.093 102 K CB -0.293 32.159 32.500 -0.079 0.000 0.873 102 K HN 0.770 nan 8.250 nan 0.000 0.483 103 G N 3.118 111.963 108.800 0.075 0.000 2.194 103 G HA2 -0.202 3.758 3.960 0.001 0.000 0.236 103 G HA3 -0.202 3.758 3.960 0.001 0.000 0.236 103 G C -0.437 174.612 174.900 0.247 0.000 0.987 103 G CA 0.087 45.260 45.100 0.122 0.000 0.635 103 G HN 0.718 nan 8.290 nan 0.000 0.520 104 D N 0.572 121.078 120.400 0.176 0.000 2.382 104 D HA 0.382 5.022 4.640 0.001 0.000 0.245 104 D C 0.916 177.278 176.300 0.103 0.000 1.120 104 D CA -0.072 54.013 54.000 0.141 0.000 0.890 104 D CB 0.539 41.389 40.800 0.082 0.000 1.201 104 D HN 0.259 nan 8.370 nan 0.000 0.433 105 R N 1.986 122.472 120.500 -0.024 0.000 2.296 105 R HA 0.158 4.499 4.340 0.001 0.000 0.323 105 R C 0.656 176.896 176.300 -0.101 0.000 1.067 105 R CA -0.067 55.872 56.100 -0.269 0.000 0.946 105 R CB 0.263 30.393 30.300 -0.284 0.000 0.991 105 R HN 0.438 nan 8.270 nan 0.000 0.448 106 I N -0.227 120.283 120.570 -0.100 0.000 4.403 106 I HA 0.460 4.631 4.170 0.001 0.000 0.331 106 I C 0.203 176.291 176.117 -0.048 0.000 1.327 106 I CA -0.039 61.253 61.300 -0.014 0.000 1.175 106 I CB 0.948 38.971 38.000 0.038 0.000 1.165 106 I HN 0.419 nan 8.210 nan 0.000 0.413 107 A N 0.980 123.748 122.820 -0.087 0.000 2.511 107 A HA 0.806 5.126 4.320 0.001 0.000 0.293 107 A C -1.747 175.785 177.584 -0.086 0.000 1.098 107 A CA -0.528 51.463 52.037 -0.076 0.000 0.643 107 A CB 0.835 19.796 19.000 -0.066 0.000 1.302 107 A HN 0.329 nan 8.150 nan 0.000 0.446 108 Q N -0.322 119.441 119.800 -0.061 0.000 2.421 108 Q HA 0.785 5.125 4.340 0.001 0.000 0.280 108 Q C -1.875 174.113 176.000 -0.021 0.000 1.085 108 Q CA -0.832 54.944 55.803 -0.044 0.000 0.807 108 Q CB 2.064 30.773 28.738 -0.049 0.000 1.405 108 Q HN 1.046 nan 8.270 nan 0.000 0.419 109 L N 2.495 123.726 121.223 0.014 0.000 2.305 109 L HA 0.594 4.935 4.340 0.001 0.000 0.284 109 L C -1.627 175.258 176.870 0.026 0.000 1.013 109 L CA -0.471 54.380 54.840 0.017 0.000 0.819 109 L CB 1.319 43.399 42.059 0.035 0.000 1.227 109 L HN 0.721 nan 8.230 nan 0.000 0.417 110 I N 4.333 124.882 120.570 -0.035 0.000 2.404 110 I HA 0.291 4.462 4.170 0.001 0.000 0.293 110 I C -0.537 175.510 176.117 -0.115 0.000 0.992 110 I CA -0.617 60.649 61.300 -0.057 0.000 1.149 110 I CB 1.695 39.644 38.000 -0.085 0.000 1.315 110 I HN 0.556 nan 8.210 nan 0.000 0.446 111 C N 5.445 124.705 119.300 -0.066 0.000 2.218 111 C HA 0.180 4.640 4.460 0.001 0.000 0.353 111 C C 0.507 175.421 174.990 -0.127 0.000 1.070 111 C CA -0.710 58.257 59.018 -0.086 0.000 1.497 111 C CB -1.589 26.152 27.740 0.001 0.000 1.951 111 C HN 0.556 nan 8.230 nan 0.000 0.493 112 E N 2.697 122.726 120.200 -0.284 0.000 2.223 112 E HA 0.165 4.515 4.350 0.001 0.000 0.282 112 E C 0.026 176.589 176.600 -0.061 0.000 1.046 112 E CA -0.079 56.185 56.400 -0.228 0.000 0.857 112 E CB 0.974 30.411 29.700 -0.438 0.000 1.055 112 E HN 0.605 nan 8.360 nan 0.000 0.409 113 R N 2.990 123.495 120.500 0.010 0.000 2.389 113 R HA 0.364 4.705 4.340 0.001 0.000 0.295 113 R C 0.534 176.889 176.300 0.092 0.000 1.075 113 R CA 0.073 56.205 56.100 0.054 0.000 1.005 113 R CB 0.178 30.506 30.300 0.045 0.000 0.987 113 R HN 0.514 nan 8.270 nan 0.000 0.452 114 I N -0.924 119.690 120.570 0.072 0.000 3.264 114 I HA 0.695 4.866 4.170 0.001 0.000 0.315 114 I C -0.856 175.266 176.117 0.007 0.000 1.154 114 I CA -1.372 59.938 61.300 0.017 0.000 0.962 114 I CB 1.932 39.868 38.000 -0.107 0.000 1.265 114 I HN 0.411 nan 8.210 nan 0.000 0.463 115 F N 0.043 119.810 119.950 -0.305 0.000 2.664 115 F HA 0.705 5.232 4.527 0.001 0.000 0.329 115 F C -1.821 173.721 175.800 -0.431 0.000 1.090 115 F CA -1.620 56.178 58.000 -0.336 0.000 0.978 115 F CB 0.917 39.857 39.000 -0.099 0.000 1.378 115 F HN 0.334 nan 8.300 nan 0.000 0.495 116 Y N 1.865 122.194 120.300 0.048 0.000 2.863 116 Y HA 0.474 5.025 4.550 0.001 0.000 0.348 116 Y C -2.333 173.564 175.900 -0.006 0.000 1.028 116 Y CA -2.265 55.804 58.100 -0.052 0.000 1.213 116 Y CB -0.365 38.103 38.460 0.014 0.000 1.120 116 Y HN 0.385 nan 8.280 nan 0.000 0.598 117 P HA 0.180 nan 4.420 nan 0.000 0.274 117 P C -0.374 176.961 177.300 0.058 0.000 1.231 117 P CA -0.454 62.694 63.100 0.080 0.000 0.790 117 P CB 1.448 33.154 31.700 0.010 0.000 0.951 118 E N 0.557 120.801 120.200 0.072 0.000 2.390 118 E HA 0.257 4.608 4.350 0.001 0.000 0.261 118 E C -0.090 176.527 176.600 0.029 0.000 1.076 118 E CA -0.531 55.896 56.400 0.046 0.000 0.905 118 E CB 0.758 30.486 29.700 0.046 0.000 0.984 118 E HN 0.404 nan 8.360 nan 0.000 0.427 119 I N 1.407 121.987 120.570 0.017 0.000 2.428 119 I HA 0.111 4.282 4.170 0.001 0.000 0.296 119 I C -0.470 175.655 176.117 0.012 0.000 0.985 119 I CA 0.020 61.325 61.300 0.009 0.000 1.260 119 I CB 0.761 38.760 38.000 -0.001 0.000 1.389 119 I HN 0.469 nan 8.210 nan 0.000 0.484 120 E N 7.360 127.568 120.200 0.012 0.000 2.244 120 E HA 0.213 4.563 4.350 0.001 0.000 0.260 120 E C -1.312 175.293 176.600 0.009 0.000 0.884 120 E CA -0.657 55.750 56.400 0.013 0.000 0.777 120 E CB 1.302 31.013 29.700 0.018 0.000 1.197 120 E HN 0.655 nan 8.360 nan 0.000 0.416 121 E N 3.804 124.008 120.200 0.007 0.000 2.229 121 E HA 0.307 4.657 4.350 0.001 0.000 0.283 121 E C -0.499 176.105 176.600 0.006 0.000 1.030 121 E CA -0.618 55.785 56.400 0.005 0.000 0.836 121 E CB 1.134 30.836 29.700 0.004 0.000 1.068 121 E HN 0.383 nan 8.360 nan 0.000 0.401 122 V N 1.553 121.471 119.914 0.006 0.000 3.113 122 V HA 0.325 4.446 4.120 0.001 0.000 0.316 122 V C 0.593 176.690 176.094 0.005 0.000 1.125 122 V CA -0.778 61.525 62.300 0.006 0.000 1.026 122 V CB 1.902 33.729 31.823 0.007 0.000 1.080 122 V HN 0.666 nan 8.190 nan 0.000 0.444 123 Q N 1.009 120.812 119.800 0.004 0.000 2.123 123 Q HA 0.398 4.739 4.340 0.001 0.000 0.196 123 Q C 0.811 176.813 176.000 0.004 0.000 0.958 123 Q CA 1.622 57.428 55.803 0.004 0.000 0.841 123 Q CB 0.321 29.061 28.738 0.003 0.000 0.915 123 Q HN 1.054 nan 8.270 nan 0.000 0.455 124 A N -0.080 122.743 122.820 0.004 0.000 2.401 124 A HA 0.502 4.823 4.320 0.001 0.000 0.310 124 A C 0.566 178.154 177.584 0.006 0.000 1.075 124 A CA -0.529 51.510 52.037 0.004 0.000 0.746 124 A CB 0.905 19.907 19.000 0.004 0.000 1.277 124 A HN 0.182 nan 8.150 nan 0.000 0.425 125 L N 0.479 121.706 121.223 0.006 0.000 2.362 125 L HA -0.080 4.261 4.340 0.001 0.000 0.219 125 L C 1.315 178.190 176.870 0.008 0.000 1.134 125 L CA 1.462 56.307 54.840 0.007 0.000 0.807 125 L CB -0.195 41.869 42.059 0.007 0.000 0.927 125 L HN 0.920 nan 8.230 nan 0.000 0.447 126 D N -2.224 118.180 120.400 0.007 0.000 2.358 126 D HA 0.002 4.643 4.640 0.001 0.000 0.224 126 D C 0.391 176.696 176.300 0.007 0.000 1.123 126 D CA -0.312 53.693 54.000 0.007 0.000 0.833 126 D CB -0.144 40.660 40.800 0.006 0.000 0.946 126 D HN 0.059 nan 8.370 nan 0.000 0.505 127 D N 0.000 120.404 120.400 0.007 0.000 6.856 127 D HA 0.000 4.641 4.640 0.001 0.000 0.175 127 D CA 0.000 54.004 54.000 0.007 0.000 0.868 127 D CB 0.000 40.804 40.800 0.007 0.000 0.688 127 D HN 0.000 nan 8.370 nan 0.000 0.683